2-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide

C14H17N3O3S — CID 79937185

IUPAC2-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
SMILESCN1CC(=O)N(CCOc2ccccc2C(N)=S)CC1=O
InChIInChI=1S/C14H17N3O3S/c1-16-8-13(19)17(9-12(16)18)6-7-20-11-5-3-2-4-10(11)14(15)21/h2-5H,6-9H2,1H3,(H2,15,21)
InChIKeyYQSMUMHODDTISY-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.00
Rot. Bonds5

About 2-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide

2-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide (PubChem CID 79937185) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
PubChem CID79937185
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
SMILESCN1CC(=O)N(CCOc2ccccc2C(N)=S)CC1=O
InChIInChI=1S/C14H17N3O3S/c1-16-8-13(19)17(9-12(16)18)6-7-20-11-5-3-2-4-10(11)14(15)21/h2-5H,6-9H2,1H3,(H2,15,21)
InChIKeyYQSMUMHODDTISY-UHFFFAOYSA-N
XLogP0.00
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 55078506
2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide
CID 64695287
2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 43290906
2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide
CID 80579353
2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide
CID 43290517
2-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethoxy]benzenecarbothioamide
CID 79872223
2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide
CID 62880001
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
2-[2-(6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide
CID 55126969
3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide
CID 79937030
2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide
CID 43290468
2-[2-(4-methyl-6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide
CID 106548705

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide (CID 79937185) is 2-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide is CN1CC(=O)N(CCOc2ccccc2C(N)=S)CC1=O.
What is the InChIKey of 2-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide?
The InChIKey is YQSMUMHODDTISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-16-8-13(19)17(9-12(16)18)6-7-20-11-5-3-2-4-10(11)14(15)21/h2-5H,6-9H2,1H3,(H2,15,21).
What are the key properties of 2-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide?
2-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide has a molecular weight of 307.38 g/mol, XLogP of 0.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 79937185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).